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Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
Recently, chalcogenide glass based phase change materials (PCMs) have shown utility as a tuning material for a range of nanophotonic devices. Owing to their low loss, ultrafast switching speeds and wide waveband operation, PCMs are…
Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…
Optical metasurfaces composed of metallic or dielectric scatterers (meta-atoms) promise a powerful way of tailoring light-matter interactions. Phase-change materials (PCMs) are prime candidates for non-volatile resonance tuning of…
Chalcogenide phase-change materials (PCMs) based random access memory (PCRAM) is one of the leading candidates for the development of non-volatile memory and neuro-inspired computing technologies. Recent work shows Indium to be an important…
High-throughput grain mapping with sub-nanometer spatial resolution is demonstrated using scanning nanobeam electron diffraction (also known as 4D scanning transmission electron microscopy, or 4D-STEM) combined with high-speed direct…
In this paper, we consider feature screening for ultrahigh dimensional clustering analyses. Based on the observation that the marginal distribution of any given feature is a mixture of its conditional distributions in different clusters, we…
We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…
Understanding phase transitions between crystalline phases of a material is crucial for both fundamental research and potential applications such as phase-change memory. In this study, we investigate the phase transition between GeSe…
The pursuit of efficient spin-polarization in quaternary Heusler alloys with the general formula $XX'YZ$ (where X, $X'$, and Y are transition metals and Z is a p-block element), has been a subject of significant scientific interest. While…
Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
We present a new type of phase-change behavior relevant for information storage applications, that can be observed in 2D systems with cluster-forming ability. The temperature-based control of the ordering in 2D particle systems depends on…
Chalcogenide materials are an important class of phase change material (PCMs) owing to their employment in digital memory solutions. Chalgogenide materials have applications in phase change random access memory (PCRAM) due to their ability…
Sheared multi-component bulk metallic glasses are characterized by both chemical and structural disorder that define their properties. We investigate the behavior of the local, microstructural elastic modulus across the plastic yielding…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
When dense granular gases are continuously excited under microgravity conditions, spatial inhomogeneities of the particle number density can emerge. A significant share of particles may collect in strongly overpopulated regions, called…
Moir\'e materials such as magic angle twisted bilayer graphene (MATBG) exhibit remarkable phenomenology, but present significant challenges for certain experimental methods, particularly scanning probes such as scanning tunneling microscopy…
Small-scale plasticity and creep behavior of a Zr-based BMG were investigated using nanoindentation. Four load functions, differing only in hold times of 0, 10, 30, and 60 seconds at peak load, were applied. Results indicate spatially…
The design of novel materials hinges on the understanding of structure-property relationships. However, in recent times, our capability to synthesize a large number of materials has outpaced our speed at characterizing them. While the…